(4R,6R,8R,11S,12R,16S,17R,18R,20S,35R,36S,37R,38S)-20-[(2S,3S,4R,5R,6S)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-35,37,38-trimethyl-4,6,8,11,12,16,18,35,36-nonakis(oxidanyl)-2,14-bis(oxidanylidene)-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

Systemtic Name: (4R,6R,8R,11S,12R,16S,17R,18R,20S,35R,36S,37R,38S)-20-[(2S,3S,4R,5R,6S)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-35,37,38-trimethyl-4,6,8,11,12,16,18,35,36-nonakis(oxidanyl)-2,14-bis(oxidanylidene)-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid Openeye Name: (4R,6R,8R,11S,12R,16S,17R,18R,20S,35R,36S,37R,38S)-20-[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,8,11,12,16,18,35,36-nonahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid CAS Name: (4R,6R,8R,11S,12R,16S,17R,18R,20S,35R,36S,37R,38S)-20-[[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4,6,8,11,12,16,18,35,36-nonahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid IUPAC Name: (4R,6R,8R,11S,12R,16S,17R,18R,20S,35R,36S,37R,38S)-20-[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,8,11,12,16,18,35,36-nonahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid Traditional Name: (4R,6R,8R,11S,12R,16S,17R,18R,20S,35R,36S,37R,38S)-20-[(2S,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,6,8,11,12,16,18,35,36-nonahydroxy-2,14-diketo-35,37,38-trimethyl-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid Formula: C47H75NO18 MolecularWeight: 942.0943

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(OC(=O)CC(CC(CC(CCC(C(CC(=O)CC(C(C(CC(C=CC=CC=CC=CCCC=CC=CC(C1O)(C)O)OC2C(C(C(C(O2)C)O)N)O)O)C(=O)O)O)O)O)O)O)O)C

Isomeric SMILES

C[C@H]1[C@@H](OC(=O)C[C@@H](C[C@@H](C[C@@H](CC[C@@H]([C@@H](CC(=O)C[C@@H]([C@@H]([C@@H](C[C@@H](C=CC=CC=CC=CCCC=CC=C[C@@]([C@H]1O)(C)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O)N)O)O)C(=O)O)O)O)O)O)O)O)C

InChI

InChI=1S/C47H75NO18/c1-27-28(2)64-39(57)25-32(51)22-31(50)21-30(49)18-19-35(53)36(54)23-33(52)24-37(55)40(45(61)62)38(56)26-34(66-46-43(59)41(48)42(58)29(3)65-46)17-15-13-11-9-7-5-6-8-10-12-14-16-20-47(4,63)44(27)60/h5-7,9,11-17,20,27-32,34-38,40-44,46,49-51,53-56,58-60,63H,8,10,18-19,21-26,48H2,1-4H3,(H,61,62)/t27-,28-,29-,30+,31+,32+,34+,35-,36+,37-,38+,40-,41+,42-,43-,44-,46+,47+/m0/s1